FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37478
Number of unique PDB entries: 7783
FMODB ID: XRKG8
Calculation Name: 1L2Y-A-MD50-67000ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
Reference:
Apendix: None
Modeling method
| Optimization | BaseStructure_original |
|---|---|
| Restraint | BaseStructure_original |
| Protonation | BaseStructure_original |
| Complement | No |
| Water | No |
| Procedure | Manual calculation |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 10 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -22828.488519 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18226.364637 |
| FMO2-HF: Total energy | -4602.123882 |
| FMO2-MP2: Total energy | -4615.570661 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -63.741 | -58.072 | 19.35 | -10.35 | -14.668 | -0.096 |
Interaction energy analysis for fragmet #1(:1:GLN )
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | 3 | GLN | 0 | 0.066 | 0.024 | 3.366 | 5.864 | 8.001 | 0.054 | -0.860 | -1.331 | 0.001 | |
| 4 | 4 | GLN | 0 | 0.050 | 0.013 | 2.062 | -18.843 | -17.521 | 6.129 | -3.095 | -4.356 | -0.045 | |
| 5 | 5 | GLN | 0 | -0.029 | -0.025 | 2.476 | -5.475 | -5.313 | 2.793 | -0.888 | -2.066 | -0.014 | |
| 6 | 6 | GLN | 0 | 0.027 | 0.019 | 2.035 | -17.065 | -15.754 | 9.993 | -5.218 | -6.086 | -0.035 | |
| 7 | 7 | GLN | 0 | 0.075 | 0.039 | 3.079 | -3.384 | -2.647 | 0.381 | -0.289 | -0.829 | -0.003 | |
| 8 | 8 | GLN | 0 | -0.038 | -0.030 | 5.584 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.064 | -0.036 | 7.066 | 1.815 | 1.815 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.939 | -0.937 | 9.024 | -26.625 | -26.625 | 0.000 | 0.000 | 0.000 | 0.000 |